Mol:FL5FABGI0013
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
58 63 0 0 0 0 0 0 0 0999 V2000
-1.6545 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0982 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0982 0.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5707 0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5707 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 0.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 -0.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2712 1.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8382 0.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 1.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 1.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8382 2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2712 1.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0982 -0.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1494 0.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -0.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0982 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4085 0.6176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9816 0.0540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3668 0.2931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7736 0.2995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2046 0.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8326 0.5052 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.9575 0.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3846 -0.4765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0145 -0.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 1.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 2.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2104 2.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0982 2.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9599 -1.4746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5881 -1.8373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3887 -1.1398 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.5881 -0.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9599 -0.0753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1591 -0.7729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9295 -0.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1212 -2.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4365 -2.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0090 -1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8367 -1.9902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4650 -2.3529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2656 -1.6554 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.4650 -0.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8367 -0.5909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0360 -1.2885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8064 -1.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9981 -2.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 -2.9186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8859 -2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0120 2.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0679 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0459 1.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
19 1 1 0 0 0 0
20 8 1 0 0 0 0
4 3 1 0 0 0 0
6 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 19 1 0 0 0 0
21 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 1 0 0 0
40 35 1 1 0 0 0
40 41 1 0 0 0 0
35 42 1 0 0 0 0
36 43 1 0 0 0 0
37 44 1 0 0 0 0
39 20 1 0 0 0 0
46 45 1 1 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 1 0 0 0
50 45 1 1 0 0 0
50 51 1 0 0 0 0
45 52 1 0 0 0 0
46 53 1 0 0 0 0
47 54 1 0 0 0 0
41 49 1 0 0 0 0
15 55 1 0 0 0 0
55 56 1 0 0 0 0
27 57 1 0 0 0 0
57 58 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 57 58
M SBL 2 1 62
M SMT 2 CH2OH
M SVB 2 62 -4.0679 1.231
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 55 56
M SBL 1 1 60
M SMT 1 OCH3
M SVB 1 60 3.012 2.1209
S SKP 8
ID FL5FABGI0013
KNApSAcK_ID C00005830
NAME Epimedin C
CAS_RN 110642-44-9
FORMULA C39H50O19
EXACTMASS 822.294629418
AVERAGEMASS 822.8029
SMILES C(O1)([C@H]([C@@H](O)[C@H](O)[C@H]1O[C@H]([C@H]2OC(C3=O)=C(c(c6)ccc(c6)OC)Oc(c4CC=C(C)C)c3c(cc4O[C@H](O5)[C@H]([C@@H](O)[C@@H](O)C5CO)O)O)[C@@H]([C@@H](C(C)O2)O)O)O)C
M END
